USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 110:sc= 0.453 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 1.23 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.56! C(o=-6.1!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.22 K(o=-6.1,f=-7.3) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.0953 (180deg=-0.801) USER MOD Single : A 16 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.7!) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0554 (180deg=-0.378) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -53:sc= 0.313 USER MOD Single : A 24 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00561 USER MOD Single : A 27 HIS : no HD1:sc= -1.84! C(o=-1.8!,f=-3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.708 -3.657 -0.474 1.00 0.00 N ATOM 149 CA PHE A 13 -6.829 -2.515 -0.250 1.00 0.00 C ATOM 150 C PHE A 13 -5.569 -2.937 0.501 1.00 0.00 C ATOM 151 O PHE A 13 -5.618 -3.254 1.690 1.00 0.00 O ATOM 152 CB PHE A 13 -7.562 -1.425 0.533 1.00 0.00 C ATOM 153 CG PHE A 13 -8.845 -0.983 -0.112 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.831 -0.086 -1.167 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.064 -1.465 0.337 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.010 0.323 -1.762 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.246 -1.060 -0.254 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.218 -0.166 -1.306 1.00 0.00 C ATOM 0 HA PHE A 13 -6.536 -2.119 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.777 -1.792 1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.904 -0.563 0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.889 0.298 -1.529 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.091 -2.166 1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.986 1.024 -2.583 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.190 -1.442 0.106 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.140 0.150 -1.771 1.00 0.00 H new ATOM 168 N LYS A 14 -4.441 -2.939 -0.202 1.00 0.00 N ATOM 169 CA LYS A 14 -3.168 -3.321 0.397 1.00 0.00 C ATOM 170 C LYS A 14 -2.135 -2.211 0.232 1.00 0.00 C ATOM 171 O LYS A 14 -1.864 -1.761 -0.882 1.00 0.00 O ATOM 172 CB LYS A 14 -2.649 -4.613 -0.239 1.00 0.00 C ATOM 173 CG LYS A 14 -1.381 -5.143 0.407 1.00 0.00 C ATOM 174 CD LYS A 14 -0.521 -5.899 -0.591 1.00 0.00 C ATOM 175 CE LYS A 14 0.435 -4.969 -1.322 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.170 -4.420 -2.568 1.00 0.00 N ATOM 0 H LYS A 14 -4.383 -2.680 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.331 -3.487 1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.425 -5.376 -0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.461 -4.436 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.811 -4.314 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.642 -5.801 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.047 -6.671 -0.072 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.161 -6.406 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.718 -4.148 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.349 -5.509 -1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.585 -4.144 -3.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.770 -5.145 -3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.748 -3.587 -2.336 1.00 0.00 H new ATOM 190 N CYS A 15 -1.560 -1.774 1.347 1.00 0.00 N ATOM 191 CA CYS A 15 -0.555 -0.718 1.327 1.00 0.00 C ATOM 192 C CYS A 15 0.684 -1.160 0.555 1.00 0.00 C ATOM 193 O CYS A 15 1.313 -2.162 0.893 1.00 0.00 O ATOM 194 CB CYS A 15 -0.168 -0.326 2.755 1.00 0.00 C ATOM 195 SG CYS A 15 0.908 1.140 2.858 1.00 0.00 S ATOM 0 H CYS A 15 -1.773 -2.135 2.277 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.984 0.148 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.076 -0.138 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.338 -1.168 3.227 1.00 0.00 H new ATOM 0 HG CYS A 15 0.240 2.134 3.365 1.00 0.00 H new ATOM 200 N ASN A 16 1.029 -0.405 -0.482 1.00 0.00 N ATOM 201 CA ASN A 16 2.193 -0.719 -1.303 1.00 0.00 C ATOM 202 C ASN A 16 3.472 -0.198 -0.655 1.00 0.00 C ATOM 203 O ASN A 16 4.576 -0.564 -1.055 1.00 0.00 O ATOM 204 CB ASN A 16 2.035 -0.118 -2.701 1.00 0.00 C ATOM 205 CG ASN A 16 0.675 -0.408 -3.305 1.00 0.00 C ATOM 206 OD1 ASN A 16 -0.350 0.057 -2.807 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.660 -1.183 -4.384 1.00 0.00 N ATOM 0 H ASN A 16 0.519 0.429 -0.774 1.00 0.00 H new ATOM 0 HA ASN A 16 2.265 -1.803 -1.387 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.184 0.961 -2.649 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.812 -0.516 -3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.226 -1.414 -4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.534 -1.547 -4.763 1.00 0.00 H new ATOM 214 N GLU A 17 3.314 0.659 0.350 1.00 0.00 N ATOM 215 CA GLU A 17 4.456 1.230 1.053 1.00 0.00 C ATOM 216 C GLU A 17 5.083 0.206 1.995 1.00 0.00 C ATOM 217 O GLU A 17 6.306 0.130 2.122 1.00 0.00 O ATOM 218 CB GLU A 17 4.029 2.470 1.842 1.00 0.00 C ATOM 219 CG GLU A 17 3.134 3.414 1.056 1.00 0.00 C ATOM 220 CD GLU A 17 3.202 4.841 1.563 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.302 5.432 1.524 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.157 5.367 2.000 1.00 0.00 O ATOM 0 H GLU A 17 2.407 0.972 0.695 1.00 0.00 H new ATOM 0 HA GLU A 17 5.200 1.518 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.506 2.154 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.920 3.010 2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.423 3.392 0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.104 3.062 1.111 1.00 0.00 H new ATOM 229 N CYS A 18 4.238 -0.580 2.652 1.00 0.00 N ATOM 230 CA CYS A 18 4.706 -1.599 3.583 1.00 0.00 C ATOM 231 C CYS A 18 4.184 -2.978 3.189 1.00 0.00 C ATOM 232 O CYS A 18 4.929 -3.956 3.181 1.00 0.00 O ATOM 233 CB CYS A 18 4.262 -1.262 5.008 1.00 0.00 C ATOM 234 SG CYS A 18 2.461 -1.063 5.198 1.00 0.00 S ATOM 0 H CYS A 18 3.224 -0.531 2.557 1.00 0.00 H new ATOM 0 HA CYS A 18 5.795 -1.617 3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.603 -2.050 5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.754 -0.341 5.322 1.00 0.00 H new ATOM 0 HG CYS A 18 2.017 -0.241 4.294 1.00 0.00 H new ATOM 239 N GLY A 19 2.897 -3.046 2.861 1.00 0.00 N ATOM 240 CA GLY A 19 2.297 -4.308 2.470 1.00 0.00 C ATOM 241 C GLY A 19 1.086 -4.659 3.311 1.00 0.00 C ATOM 242 O GLY A 19 0.583 -5.781 3.250 1.00 0.00 O ATOM 0 H GLY A 19 2.260 -2.250 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.005 -4.258 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.039 -5.102 2.557 1.00 0.00 H new ATOM 246 N LYS A 20 0.618 -3.699 4.101 1.00 0.00 N ATOM 247 CA LYS A 20 -0.541 -3.912 4.960 1.00 0.00 C ATOM 248 C LYS A 20 -1.802 -4.128 4.128 1.00 0.00 C ATOM 249 O LYS A 20 -1.753 -4.140 2.898 1.00 0.00 O ATOM 250 CB LYS A 20 -0.734 -2.717 5.896 1.00 0.00 C ATOM 251 CG LYS A 20 0.010 -2.850 7.213 1.00 0.00 C ATOM 252 CD LYS A 20 -0.684 -2.082 8.326 1.00 0.00 C ATOM 253 CE LYS A 20 -0.062 -2.381 9.681 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.258 -3.802 10.080 1.00 0.00 N ATOM 0 H LYS A 20 1.024 -2.765 4.164 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.361 -4.807 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.400 -1.812 5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.798 -2.594 6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.082 -3.903 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.029 -2.481 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.623 -1.013 8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.742 -2.343 8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.004 -2.157 9.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.502 -1.728 10.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.104 -3.899 11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.227 -4.098 9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.420 -4.403 9.569 1.00 0.00 H new ATOM 268 N THR A 21 -2.932 -4.298 4.808 1.00 0.00 N ATOM 269 CA THR A 21 -4.205 -4.513 4.132 1.00 0.00 C ATOM 270 C THR A 21 -5.368 -4.000 4.974 1.00 0.00 C ATOM 271 O THR A 21 -5.345 -4.087 6.202 1.00 0.00 O ATOM 272 CB THR A 21 -4.431 -6.005 3.821 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.284 -6.782 5.015 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.447 -6.493 2.769 1.00 0.00 C ATOM 0 H THR A 21 -2.991 -4.291 5.826 1.00 0.00 H new ATOM 0 HA THR A 21 -4.164 -3.956 3.196 1.00 0.00 H new ATOM 0 HB THR A 21 -5.443 -6.123 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.431 -7.729 4.809 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.626 -7.549 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.581 -5.919 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.361 3.134 1.00 0.00 H new ATOM 282 N PHE A 22 -6.385 -3.465 4.306 1.00 0.00 N ATOM 283 CA PHE A 22 -7.558 -2.937 4.994 1.00 0.00 C ATOM 284 C PHE A 22 -8.829 -3.228 4.202 1.00 0.00 C ATOM 285 O PHE A 22 -8.823 -3.217 2.971 1.00 0.00 O ATOM 286 CB PHE A 22 -7.412 -1.429 5.211 1.00 0.00 C ATOM 287 CG PHE A 22 -6.063 -1.026 5.732 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.942 -1.094 4.920 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.914 -0.578 7.035 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.700 -0.725 5.398 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.674 -0.206 7.518 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.565 -0.279 6.698 1.00 0.00 C ATOM 0 H PHE A 22 -6.421 -3.386 3.290 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.634 -3.431 5.963 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.597 -0.915 4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.178 -1.095 5.911 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.041 -1.440 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.778 -0.519 7.681 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.834 -0.785 4.755 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.572 0.141 8.536 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.595 0.012 7.073 1.00 0.00 H new ATOM 302 N SER A 23 -9.918 -3.489 4.918 1.00 0.00 N ATOM 303 CA SER A 23 -11.197 -3.788 4.283 1.00 0.00 C ATOM 304 C SER A 23 -11.950 -2.504 3.948 1.00 0.00 C ATOM 305 O SER A 23 -13.181 -2.481 3.923 1.00 0.00 O ATOM 306 CB SER A 23 -12.050 -4.669 5.197 1.00 0.00 C ATOM 307 OG SER A 23 -13.141 -5.232 4.489 1.00 0.00 O ATOM 0 H SER A 23 -9.941 -3.500 5.938 1.00 0.00 H new ATOM 0 HA SER A 23 -10.998 -4.325 3.355 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.435 -5.465 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.422 -4.078 6.034 1.00 0.00 H new ATOM 0 HG SER A 23 -13.641 -4.520 4.038 1.00 0.00 H new ATOM 313 N HIS A 24 -11.201 -1.436 3.691 1.00 0.00 N ATOM 314 CA HIS A 24 -11.797 -0.147 3.357 1.00 0.00 C ATOM 315 C HIS A 24 -10.724 0.858 2.947 1.00 0.00 C ATOM 316 O HIS A 24 -9.760 1.084 3.679 1.00 0.00 O ATOM 317 CB HIS A 24 -12.592 0.394 4.545 1.00 0.00 C ATOM 318 CG HIS A 24 -14.028 -0.033 4.550 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.655 -0.550 5.663 1.00 0.00 N ATOM 320 CD2 HIS A 24 -14.960 -0.016 3.568 1.00 0.00 C ATOM 321 CE1 HIS A 24 -15.911 -0.835 5.366 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.121 -0.519 4.101 1.00 0.00 N ATOM 0 H HIS A 24 -10.181 -1.438 3.708 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.473 -0.294 2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.120 0.062 5.469 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.545 1.483 4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.817 0.329 2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.641 -1.255 6.042 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.003 -0.631 3.601 1.00 0.00 H new ATOM 330 N SER A 25 -10.899 1.457 1.774 1.00 0.00 N ATOM 331 CA SER A 25 -9.943 2.434 1.265 1.00 0.00 C ATOM 332 C SER A 25 -9.679 3.525 2.298 1.00 0.00 C ATOM 333 O SER A 25 -8.553 4.000 2.441 1.00 0.00 O ATOM 334 CB SER A 25 -10.462 3.058 -0.032 1.00 0.00 C ATOM 335 OG SER A 25 -11.560 3.918 0.220 1.00 0.00 O ATOM 0 H SER A 25 -11.693 1.283 1.158 1.00 0.00 H new ATOM 0 HA SER A 25 -9.005 1.917 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.661 3.617 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.764 2.271 -0.723 1.00 0.00 H new ATOM 0 HG SER A 25 -11.872 4.306 -0.624 1.00 0.00 H new ATOM 341 N ALA A 26 -10.726 3.916 3.016 1.00 0.00 N ATOM 342 CA ALA A 26 -10.609 4.949 4.038 1.00 0.00 C ATOM 343 C ALA A 26 -9.478 4.633 5.011 1.00 0.00 C ATOM 344 O ALA A 26 -8.715 5.518 5.401 1.00 0.00 O ATOM 345 CB ALA A 26 -11.924 5.103 4.787 1.00 0.00 C ATOM 0 H ALA A 26 -11.665 3.533 2.909 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.374 5.891 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.821 5.878 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.711 5.383 4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.183 4.158 5.265 1.00 0.00 H new ATOM 351 N HIS A 27 -9.374 3.366 5.400 1.00 0.00 N ATOM 352 CA HIS A 27 -8.335 2.934 6.328 1.00 0.00 C ATOM 353 C HIS A 27 -6.959 3.005 5.674 1.00 0.00 C ATOM 354 O HIS A 27 -6.031 3.604 6.219 1.00 0.00 O ATOM 355 CB HIS A 27 -8.612 1.509 6.807 1.00 0.00 C ATOM 356 CG HIS A 27 -9.926 1.357 7.509 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.775 0.292 7.296 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.535 2.144 8.427 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.850 0.430 8.051 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.729 1.546 8.748 1.00 0.00 N ATOM 0 H HIS A 27 -9.996 2.621 5.087 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.345 3.607 7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.587 0.835 5.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.812 1.199 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.153 3.070 8.832 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.686 -0.253 8.092 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.411 1.905 9.416 1.00 0.00 H new ATOM 368 N LEU A 28 -6.833 2.390 4.503 1.00 0.00 N ATOM 369 CA LEU A 28 -5.569 2.383 3.774 1.00 0.00 C ATOM 370 C LEU A 28 -5.057 3.804 3.559 1.00 0.00 C ATOM 371 O LEU A 28 -3.958 4.150 3.994 1.00 0.00 O ATOM 372 CB LEU A 28 -5.739 1.681 2.426 1.00 0.00 C ATOM 373 CG LEU A 28 -4.583 1.838 1.437 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.288 1.322 2.044 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.892 1.111 0.136 1.00 0.00 C ATOM 0 H LEU A 28 -7.591 1.890 4.038 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.837 1.839 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.892 0.617 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.647 2.057 1.955 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.459 2.898 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.477 1.442 1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.059 1.887 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.398 0.267 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.059 1.233 -0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.043 0.051 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.796 1.528 -0.308 1.00 0.00 H new ATOM 387 N SER A 29 -5.861 4.623 2.889 1.00 0.00 N ATOM 388 CA SER A 29 -5.488 6.006 2.615 1.00 0.00 C ATOM 389 C SER A 29 -5.017 6.703 3.888 1.00 0.00 C ATOM 390 O SER A 29 -4.051 7.466 3.871 1.00 0.00 O ATOM 391 CB SER A 29 -6.670 6.765 2.011 1.00 0.00 C ATOM 392 OG SER A 29 -6.412 8.158 1.964 1.00 0.00 O ATOM 0 H SER A 29 -6.775 4.353 2.526 1.00 0.00 H new ATOM 0 HA SER A 29 -4.666 6.000 1.899 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.868 6.395 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.567 6.578 2.602 1.00 0.00 H new ATOM 0 HG SER A 29 -7.182 8.620 1.572 1.00 0.00 H new ATOM 398 N LYS A 30 -5.707 6.436 4.991 1.00 0.00 N ATOM 399 CA LYS A 30 -5.361 7.036 6.274 1.00 0.00 C ATOM 400 C LYS A 30 -4.054 6.460 6.809 1.00 0.00 C ATOM 401 O LYS A 30 -3.232 7.182 7.375 1.00 0.00 O ATOM 402 CB LYS A 30 -6.485 6.804 7.288 1.00 0.00 C ATOM 403 CG LYS A 30 -6.570 7.880 8.357 1.00 0.00 C ATOM 404 CD LYS A 30 -7.968 7.970 8.946 1.00 0.00 C ATOM 405 CE LYS A 30 -8.107 9.171 9.870 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.531 9.557 10.067 1.00 0.00 N ATOM 0 H LYS A 30 -6.510 5.808 5.022 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.231 8.108 6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.436 6.754 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.336 5.837 7.768 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.853 7.665 9.149 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.292 8.843 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.699 8.042 8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.191 7.057 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.656 8.941 10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.556 10.015 9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.583 10.379 10.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.955 9.801 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.052 8.761 10.487 1.00 0.00 H new ATOM 420 N HIS A 31 -3.866 5.157 6.624 1.00 0.00 N ATOM 421 CA HIS A 31 -2.657 4.486 7.087 1.00 0.00 C ATOM 422 C HIS A 31 -1.467 4.837 6.198 1.00 0.00 C ATOM 423 O HIS A 31 -0.317 4.585 6.558 1.00 0.00 O ATOM 424 CB HIS A 31 -2.864 2.971 7.105 1.00 0.00 C ATOM 425 CG HIS A 31 -1.592 2.191 6.986 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.843 1.801 8.076 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.937 1.725 5.896 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.218 1.132 7.662 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.184 1.071 6.343 1.00 0.00 N ATOM 0 H HIS A 31 -4.535 4.545 6.157 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.446 4.829 8.100 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.366 2.692 8.032 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.528 2.694 6.287 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.240 1.846 4.866 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.983 0.707 8.295 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.878 0.612 5.753 1.00 0.00 H new ATOM 437 N GLN A 32 -1.753 5.419 5.038 1.00 0.00 N ATOM 438 CA GLN A 32 -0.706 5.803 4.098 1.00 0.00 C ATOM 439 C GLN A 32 -0.023 7.093 4.541 1.00 0.00 C ATOM 440 O GLN A 32 1.181 7.267 4.353 1.00 0.00 O ATOM 441 CB GLN A 32 -1.289 5.977 2.695 1.00 0.00 C ATOM 442 CG GLN A 32 -1.573 4.662 1.987 1.00 0.00 C ATOM 443 CD GLN A 32 -1.618 4.809 0.479 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.179 5.771 -0.046 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.025 3.853 -0.227 1.00 0.00 N ATOM 0 H GLN A 32 -2.700 5.635 4.726 1.00 0.00 H new ATOM 0 HA GLN A 32 0.039 5.007 4.078 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.213 6.550 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.595 6.562 2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.805 3.936 2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.525 4.263 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.572 3.073 0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.023 3.898 -1.246 1.00 0.00 H new ATOM 454 N LEU A 33 -0.801 7.996 5.130 1.00 0.00 N ATOM 455 CA LEU A 33 -0.271 9.271 5.600 1.00 0.00 C ATOM 456 C LEU A 33 0.878 9.056 6.580 1.00 0.00 C ATOM 457 O LEU A 33 1.731 9.927 6.752 1.00 0.00 O ATOM 458 CB LEU A 33 -1.378 10.091 6.265 1.00 0.00 C ATOM 459 CG LEU A 33 -2.558 10.475 5.372 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.782 10.800 6.215 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.193 11.653 4.482 1.00 0.00 C ATOM 0 H LEU A 33 -1.800 7.868 5.293 1.00 0.00 H new ATOM 0 HA LEU A 33 0.110 9.818 4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.760 9.526 7.115 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.937 11.005 6.662 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.797 9.624 4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.612 11.071 5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.057 9.928 6.808 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.555 11.634 6.879 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.045 11.912 3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.926 12.509 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.346 11.384 3.851 1.00 0.00 H new ATOM 473 N ILE A 34 0.894 7.891 7.218 1.00 0.00 N ATOM 474 CA ILE A 34 1.940 7.561 8.178 1.00 0.00 C ATOM 475 C ILE A 34 3.282 7.363 7.482 1.00 0.00 C ATOM 476 O ILE A 34 4.340 7.564 8.081 1.00 0.00 O ATOM 477 CB ILE A 34 1.594 6.287 8.971 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.040 5.042 8.201 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.101 6.231 9.259 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.475 3.753 8.755 1.00 0.00 C ATOM 0 H ILE A 34 0.195 7.160 7.088 1.00 0.00 H new ATOM 0 HA ILE A 34 2.011 8.401 8.868 1.00 0.00 H new ATOM 0 HB ILE A 34 2.127 6.313 9.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.739 5.143 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.129 4.987 8.214 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.128 5.325 9.820 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.190 7.103 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.451 6.225 8.319 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.833 2.913 8.160 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.798 3.629 9.789 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.386 3.787 8.716 1.00 0.00 H new ATOM 492 N HIS A 35 3.233 6.971 6.213 1.00 0.00 N ATOM 493 CA HIS A 35 4.446 6.749 5.434 1.00 0.00 C ATOM 494 C HIS A 35 4.974 8.062 4.865 1.00 0.00 C ATOM 495 O HIS A 35 6.184 8.275 4.788 1.00 0.00 O ATOM 496 CB HIS A 35 4.175 5.761 4.299 1.00 0.00 C ATOM 497 CG HIS A 35 4.044 4.341 4.759 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.105 3.609 5.250 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.970 3.520 4.803 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.688 2.398 5.574 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.396 2.318 5.313 1.00 0.00 N ATOM 0 H HIS A 35 2.367 6.801 5.702 1.00 0.00 H new ATOM 0 HA HIS A 35 5.203 6.330 6.098 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.260 6.054 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.984 5.825 3.571 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.964 3.764 4.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.300 1.608 5.983 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.810 1.497 5.465 1.00 0.00 H new